Publications by authors named "Adrian Roitberg"

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TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs.
Ignacio Pickering, Jinze Xue, Kate Huddleston, Nicholas Terrel, Adrian E Roitberg

J Chem Inf Model· November 2025

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TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations.
Ignacio Pickering, Jonathan A Semelak, Jinze Xue, Adrian E Roitberg

J Phys Chem B· November 2025

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AQuaRef: machine learning accelerated quantum refinement of protein structures.
Roman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, Nigel W Moriarty, Hatice Gokcan, Adrian E Roitberg

Nat Commun· October 2025

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Recent Developments in Amber Biomolecular Simulations.
David A Case, David S Cerutti, Vinícius Wilian D Cruzeiro, Thomas A Darden, Robert E Duke, Adrian Roitberg

J Chem Inf Model· August 2025

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Guided multi-objective generative AI to enhance structure-based drug design.
Amit Kadan, Kevin Ryczko, Erika Lloyd, Adrian Roitberg, Takeshi Yamazaki

Chem Sci· July 2025

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Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method.
João G N Sequeira, Adrian E Roitberg, Miguel Machuqueiro

J Chem Theory Comput· July 2025

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Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics.
Jonathan A Semelak, Ignacio Pickering, Kate Huddleston, Justo Olmos, Juan Santiago Grassano, Adrian E Roitberg

J Chem Theory Comput· May 2025

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ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules.
Shuhao Zhang, Roman Zubatyuk, Yinuo Yang, Adrian Roitberg, Olexandr Isayev

J Chem Theory Comput· May 2025

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AQuaRef: Machine learning accelerated quantum refinement of protein structures.
Roman Zubatyuk, Malgorzata Biczysko, Kavindri Ranasinghe, Nigel W Moriarty, Hatice Gokcan, Adrian E Roitberg

bioRxiv· April 2025

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The need to implement FAIR principles in biomolecular simulations.
Rommie E Amaro, Johan Åqvist, Ivet Bahar, Federica Battistini, Adam Bellaiche, Adrian Roitberg

Nat Methods· April 2025

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LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts.
Mikayla Y Darrows, Dimuthu Kodituwakku, Jinze Xue, Ignacio Pickering, Nicholas S Terrel, Adrian E Roitberg

J Chem Theory Comput· April 2025

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Nonadiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation.
Dustin A Tracy, Sebastian Fernandez-Alberti, Johan Fabian Galindo, Sergei Tretiak, Adrian E Roitberg

J Phys Chem B· November 2024

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Machine Learning of Reactive Potentials.
Yinuo Yang, Shuhao Zhang, Kavindri D Ranasinghe, Olexandr Isayev, Adrian E Roitberg

Annu Rev Phys Chem· June 2024

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Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario A Estrin

J Chem Inf Model· May 2024

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Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning.
Amit Kadan, Kevin Ryczko, Andrew Wildman, Rodrigo Wang, Adrian Roitberg

J Chem Theory Comput· December 2023

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AmberTools.
David A Case, Hasan Metin Aktulga, Kellon Belfon, David S Cerutti, G Andrés Cisneros, Adrian Roitberg

J Chem Inf Model· October 2023

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Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity.
Sara E Kearney, Anghelo J Gangano, Daniel G Barrus, Kyle J Rehrauer, Terry-Elinor R Reid, Adrian Roitberg

J Am Chem Soc· June 2023

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First-in-class multifunctional TYMS nonclassical antifolate inhibitor with potent in vivo activity that prolongs survival.
Maria V Guijarro, Patrick C Kellish, Peter E Dib, Nicholas G Paciaroni, Akbar Nawab, Adrian Roitberg

JCI Insight· April 2023

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Elucidating the Protonation State of the γ-Secretase Catalytic Dyad.
Dulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, Pancham Lal Gupta, Adrian E Roitberg

ACS Chem Neurosci· January 2023

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Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field.
Federico N Pedron, Andresa Messias, Ari Zeida, Adrián E Roitberg, Darío A Estrin

J Chem Inf Model· January 2023

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Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials.
Zhen Liu, Tetiana Zubatiuk, Adrian Roitberg, Olexandr Isayev

J Chem Inf Model· November 2022

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Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation.
Dustin A Tracy, Sebastian Fernandez-Alberti, Sergei Tretiak, Adrian E Roitberg

J Chem Theory Comput· September 2022

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Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships.
Amanda F Ghilardi, Elham Yaaghubi, Renan B Ferreira, Mary E Law, Yinuo Yang, Adrian E Roitberg

ChemMedChem· July 2022

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Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.
Subhadip De, Breanna M Tomiczek, Yinuo Yang, Kenneth Ko, Ion Ghiviriga, Adrian Roitberg

Org Lett· May 2022

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Construction of vicinal 4°/3°-carbons reductive Cope rearrangement.
Kristin M Sobie, Matthew Albritton, Yinuo Yang, Mariana M Alves, Adrian Roitberg

Chem Sci· February 2022

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